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Details

Stereochemistry RACEMIC
Molecular Formula C21H18O3
Molecular Weight 318.3658
Optical Activity ( + / - )
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1,2,9,10-TETRAHYDRO-3-METHYL-BENZ(J)ACEANTHRYLENE-1,9,10-TRIOL, (1.ALPHA.,9.BETA.,10.ALPHA.)-

SMILES

CC1=CC=C2C=C3C(C=CC4=C3C=C[C@@H](O)[C@@H]4O)=C5[C@H](O)CC1=C25

InChI

InChIKey=HCAPYAKTGHZBKU-DBXWQHBBSA-N
InChI=1S/C21H18O3/c1-10-2-3-11-8-16-12-6-7-17(22)21(24)14(12)5-4-13(16)20-18(23)9-15(10)19(11)20/h2-8,17-18,21-24H,9H2,1H3/t17-,18-,21-/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H18O3
Molecular Weight 318.3658
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 16:20:54 GMT 2025
Edited
by admin
on Tue Apr 01 16:20:54 GMT 2025
Record UNII
I97O00N1Y8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1,2,9,10-TETRAHYDRO-3-METHYL-BENZ(J)ACEANTHRYLENE-1,9,10-TRIOL, (1.ALPHA.,9.BETA.,10.ALPHA.)-
Common Name English
1,9,10-TRIHYDROXY-9,10-DIHYDRO-3-METHYLCHOLANTHRENE (1-ALPHA,9-BETA,10-ALPHA)
Preferred Name English
1,2,9,10-TETRAHYDRO-3-METHYL-BENZ(J)ACEANTHRYLENE-1,9,10-TRIOL, (1.ALPHA.,9.BETA.,10.ALPHA.)-(±)-
Systematic Name English
BENZ(J)ACEANTHRYLENE-1,9,10-TRIOL, 1,2,9,10-TETRAHYDRO-3-METHYL-, (1.ALPHA.,9.BETA.,10.ALPHA.)-
Systematic Name English
Code System Code Type Description
CAS
65799-05-5
Created by admin on Tue Apr 01 16:20:54 GMT 2025 , Edited by admin on Tue Apr 01 16:20:54 GMT 2025
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EPA CompTox
DTXSID30215983
Created by admin on Tue Apr 01 16:20:54 GMT 2025 , Edited by admin on Tue Apr 01 16:20:54 GMT 2025
PRIMARY
FDA UNII
I97O00N1Y8
Created by admin on Tue Apr 01 16:20:54 GMT 2025 , Edited by admin on Tue Apr 01 16:20:54 GMT 2025
PRIMARY
PUBCHEM
149859
Created by admin on Tue Apr 01 16:20:54 GMT 2025 , Edited by admin on Tue Apr 01 16:20:54 GMT 2025
PRIMARY